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Compound Detail

CHEMBL3314372

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CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(OC(C)=O)=C(c2ccc(O)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314372
Phase Preclinical
Structure Type MOL
InChI Key UQVWKSDHEZGXIX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
2.50
ALogP
8
HBA
2
HBD
127.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H16O8
MW 408.36
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.68

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 14900.0 nM 4.83 Inhibition of prolyl oligopeptidase (unknown origin) 24948566

Literature References

PubMed DOI Target Context # Activities
24948566 10.1016/j.bmcl.2014.05.091 NON-PROTEIN TARGET 1
24948566 10.1016/j.bmcl.2014.05.091 Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine